Chemical Components in the PDB

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0LD : Summary

Code

0LD

One-letter code

X

Molecule name

(5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6 [6-methyl-5-oxidanyl-4-[[(7-oxidanyl-6-oxidanylidene-2-phenyl-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl]pyridin-3-yl]methyl dihydrogen phosphate

Formula

C20 H20 N5 O7 P

Formal charge

0

Molecular weight

473.376 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCc1cnc(c(O)c1CNC3=Cc2cn(nc2N(O)C3=O)c4ccccc4)C
SMILES CACTVS 3.370 Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cn(nc3N(O)C2=O)c4ccccc4)c1O
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cn(nc3N(C2=O)O)c4ccccc4)O
Canonical SMILES CACTVS 3.370 Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cn(nc3N(O)C2=O)c4ccccc4)c1O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cn(nc3N(C2=O)O)c4ccccc4)O

IUPAC InChI

InChI=1S/C20H20N5O7P/c1-12-18(26)16(14(8-21-12)11-32-33(29,30)31)9-22-17-7-13-10-24(15-5-3-2-4-6-15)23-19(13)25(28)20(17)27/h2-8,10,22,26,28H,9,11H2,1H3,(H2,29,30,31)

IUPAC InChI key

FBCNGBFCTRTRCW-UHFFFAOYSA-N
0LD

wwPDB Information

Atom count

53 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-16

Last modified at

2013-03-15

Status

Released

Obsoleted

Not Assigned